Materials Data on Mn3Sb5(IO3)3 by Materials Project

Mn3Sb5(O3I)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mn3Sb5(O3I)3 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to three O2- and two I1- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.18 Å. There are one shorter (2.90 Å) and one longer (3.04 Å) Mn–I bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to five O2- and one I1- atom. There are a spread of Mn–O bond distances ranging from 2.12–2.68 Å. The Mn–I bond length is 3.21 Å. In the third Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- and one I1- atom. There are a spread of Mn–O bond distances ranging from 2.09–2.45 Å. The Mn–I bond length is 3.08 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 1.98–2.11 Å. The Sb–I bond length is 3.22 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.69 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.09 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.25 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.02 Å) Sb–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+ and three Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded to three Mn2+ and one Sb3+ atom to form a mixture of edge and corner-sharing OMn3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent Sb3+ atoms. In the seventh O2- site, O2- is bonded to three Mn2+ and one Sb3+ atom to form a mixture of edge and corner-sharing OMn3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Mn2+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Mn2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Mn2+ and one Sb3+ atom.